Alogliptin benzoate

Molecular Mass: 461.5 g/mol

Formula: C₂₅H₂₇N₅O₄

Smiles: Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1

Synonymes:

Alogliptin benzoate, 850649-62-6, Nesina, SYR-322, SYR 322, Alogliptin (as benzoate), EEN99869SC, CHEBI:72324, OSENI COMPONENT ALOGLIPTIN BENZOATE, KAZANO COMPONENT ALOGLIPTIN BENZOATE, Benzonitrile, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl)-, monobenzoate, SYR322, 2-((6-((3R)-3-AMINOPIPERIDIN-1-YL)-3-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)METHYL)BENZONITRILE MONOBENZOATE, 2-({6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile monobenzoate, RefChem:57143, 691-730-4, (R)-2-((6-(3-aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile benzoate, MFCD09833195, Alogliptin (Benzoate), 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile, benzoic acid, Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1), Benzonitrile,2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate, 2-((6-((3R)-3-amino-1-piperidinyl)-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)- pyrimidinyl)methyl)benzonitrile monobenzoate, 6-((3R)-3-aminopiperidin-1-yl)-1-(2-cyanobenzyl)-3-methylpyrimidin-2,4(1H,3H)-dione monobenzoate, Alogliptin, benzoate, 850649-62-6 (benzoate), Alogliptin benzoate [USAN], UNII-EEN99869SC, C25H27N5O4, Alogliptin benzoate [USAN:JAN], Vipidia (TN), Alogliptin Benzoate?, Nesina (TN), alogliptin monobenzoate, 2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile benzoate, SCHEMBL476231, CHEMBL227529, orb1305540, ALOGLIPTIN BENZOATE [MI], SCHEMBL30216225, Alogliptin benzoate (JAN/USAN), HY-A0023R, ALOGLIPTIN BENZOATE [JAN], DTXSID20582095, Alogliptin (Benzoate) (Standard), GLXC-07088, ALOGLIPTIN BENZOATE [VANDF], ALOGLIPTIN BENZOATE [MART.], HY-A0023, AC-021, ALOGLIPTIN BENZOATE [WHO-DD], EBC-80277, AKOS015917686, CS-0761, FA61528, ALOGLIPTIN BENZOATE [ORANGE BOOK], AS-14073, SY098405, D06553, Q27888443, (3R)-1-[3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidin-3-aminium benzoate, 2-({6-[(3R)-3-Amino-1-piperidinyl]-3-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl}methyl)benzonitrile benzoate, 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile benzoate, 2-[[6-[(3R)-3-amino-1-piperidyl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]benzonitrile, benzoic acid, Benzoic acid--2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile (1/1)

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Propanol	278.15	-	0.382	[143]
1-Propanol	283.15	-	0.511	[143]
1-Propanol	288.15	-	0.7008	[143]
1-Propanol	293.15	-	0.9627	[143]
1-Propanol	298.15	-	1.284	[143]
1-Propanol	303.15	-	1.699	[143]
1-Propanol	308.15	-	2.232	[143]
1-Propanol	313.15	-	2.886	[143]
1-Propanol	318.15	-	3.738	[143]
Acetone	278.15	-	16.63	[143]
Acetone	283.15	-	18.72	[143]
Acetone	288.15	-	21.01	[143]
Acetone	293.15	-	23.49	[143]
Acetone	298.15	-	26.23	[143]
Acetone	303.15	-	29.2	[143]
Acetone	308.15	-	32.46	[143]
Acetone	313.15	-	35.98	[143]
Acetone	318.15	-	39.82	[143]
Acetonitrile	278.15	-	0.9161	[143]
Acetonitrile	283.15	-	1.293	[143]
Acetonitrile	288.15	-	1.55	[143]
Acetonitrile	293.15	-	2.006	[143]
Acetonitrile	298.15	-	2.551	[143]
Acetonitrile	303.15	-	3.192	[143]
Acetonitrile	308.15	-	4.092	[143]
Acetonitrile	313.15	-	4.987	[143]
Acetonitrile	318.15	-	6.156	[143]
Dimethylformamide	278.15	-	34.73	[143]
Dimethylformamide	283.15	-	41.81	[143]
Dimethylformamide	288.15	-	50.04	[143]
Dimethylformamide	293.15	-	59.54	[143]
Dimethylformamide	298.15	-	70.45	[143]
Dimethylformamide	303.15	-	82.99	[143]
Dimethylformamide	308.15	-	97.35	[143]
Dimethylformamide	313.15	-	113.7	[143]
Dimethylformamide	318.15	-	132.3	[143]
Ethanol	278.15	-	2.855	[143]
Ethanol	283.15	-	3.573	[143]
Ethanol	288.15	-	4.405	[143]
Ethanol	293.15	-	5.398	[143]
Ethanol	298.15	-	6.473	[143]
Ethanol	303.15	-	7.995	[143]
Ethanol	308.15	-	9.508	[143]
Ethanol	313.15	-	11.36	[143]
Ethanol	318.15	-	13.54	[143]
Isopropanol	278.15	-	0.117	[143]
Isopropanol	283.15	-	0.18	[143]
Isopropanol	288.15	-	0.255	[143]
Isopropanol	293.15	-	0.38	[143]
Isopropanol	298.15	-	0.528	[143]
Isopropanol	303.15	-	0.7579	[143]
Isopropanol	308.15	-	1.039	[143]
Isopropanol	313.15	-	1.44	[143]
Isopropanol	318.15	-	1.96	[143]
Methanol	278.15	-	27.76	[143]
Methanol	283.15	-	31.06	[143]
Methanol	288.15	-	34.73	[143]
Methanol	293.15	-	38.73	[143]
Methanol	298.15	-	43.08	[143]
Methanol	303.15	-	47.84	[143]
Methanol	308.15	-	53.02	[143]
Methanol	313.15	-	58.65	[143]
Methanol	318.15	-	64.78	[143]
Water	278.15	-	21.48	[143]
Water	283.15	-	23.45	[143]
Water	288.15	-	25.59	[143]
Water	293.15	-	27.88	[143]
Water	298.15	-	30.35	[143]
Water	303.15	-	33.0	[143]
Water	308.15	-	35.83	[143]
Water	313.15	-	38.87	[143]
Water	318.15	-	42.15	[143]

Molecule 3D descriptors

Descriptor	Value
PMI1	2523.1222
PMI2	2707.5956
PMI3	4141.9970
NPR1	0.6092
NPR2	0.6537
RadiusOfGyration	3.1866
InertialShapeFactor	0.0003
Eccentricity	0.7931
Asphericity	0.1073
SpherocityIndex	0.3874
PBF	1.0630